CID 10003462

Chembl66016

Structural Information

Molecular Formula
C20H18N4O6S
SMILES
C1=CC=C2C(=C1)NC(C3=C(S2)N(C(=O)NC3=O)COCCO)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H18N4O6S/c25-9-10-30-11-23-19-16(18(26)22-20(23)27)17(12-5-7-13(8-6-12)24(28)29)21-14-3-1-2-4-15(14)31-19/h1-8,17,21,25H,9-11H2,(H,22,26,27)
InChIKey
USIOQWPEAUAXIY-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-(4-nitrophenyl)-5,6-dihydropyrimido[4,5-b][1,5]benzothiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.0947 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.10198 202.1
[M+Na]+ 465.08392 207.0
[M-H]- 441.08742 204.3
[M+NH4]+ 460.12852 206.1
[M+K]+ 481.05786 201.9
[M+H-H2O]+ 425.09196 196.5
[M+HCOO]- 487.09290 210.6
[M+CH3COO]- 501.10855 216.1
[M+Na-2H]- 463.06937 207.2
[M]+ 442.09415 199.0
[M]- 442.09525 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.